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Sr2AcFe2O7

Alexandria ALEX

Alex-ID: agm033753341 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Sr2AcFe2O7
Alex-ID
agm033753341
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
160.73
ų
Cell a
10.6870
Å
Cell b
10.6870
Å
Cell c
10.6870
Å
α angle
158.72
°
β angle
158.72
°
γ angle
30.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2AcFe2O7
Sr
2.00 · 16.7%
Ac
1.00 · 8.3%
Fe
2.00 · 16.7%
O
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.7330
eV/atom
Corrected total energy
-91.9168
eV
Raw total energy
-81.5348
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2821
Total magnetisation
9.0000
μB

Additional Information

Prototype ID

AB2C2D7_201_spg12

Decomposition

Sr2AcFe2O7

Computed at

2024-10-01 14:30:44.996968

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm033753341).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm033753341
data_agm033753341
_cell_length_a     10.68699
_cell_length_b     10.68699
_cell_length_c     10.68699
_cell_angle_alpha  158.71575
_cell_angle_beta   158.71575
_cell_angle_gamma  30.27880
_cell_volume       160.72979
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sr1 Sr 0.18454 0.18454 0.00000 1.00000
  Sr2 Sr 0.81546 0.81546 0.00000 1.00000
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.39923 0.39923 0.00000 1.00000
  Fe2 Fe 0.60077 0.60077 0.00000 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.69561 0.69561 0.00000 1.00000
  O3 O 0.30439 0.30439 0.00000 1.00000
  O4 O 0.09360 0.59360 0.50000 1.00000
  O5 O 0.59360 0.09360 0.50000 1.00000
  O6 O 0.40640 0.90640 0.50000 1.00000
  O7 O 0.90640 0.40640 0.50000 1.00000
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